CID 145998394

(3r,6r,9s,12r,15s,18s)-3,6-bis(3-aminopropyl)-12-[(4-chlorophenyl)methyl]-18-(1h-indol-3-ylmethyl)-15-isobutyl-9-[(1r)-1-methylpropyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Structural Information

Molecular Formula
C42H60ClN9O6
SMILES
CC[C@@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)Cl)CC(C)C)CC3=CNC4=CC=CC=C43)CCCN)CCCN
InChI
InChI=1S/C42H60ClN9O6/c1-5-25(4)36-42(58)48-32(13-9-19-45)37(53)47-31(12-8-18-44)38(54)51-35(22-27-23-46-30-11-7-6-10-29(27)30)40(56)49-33(20-24(2)3)39(55)50-34(41(57)52-36)21-26-14-16-28(43)17-15-26/h6-7,10-11,14-17,23-25,31-36,46H,5,8-9,12-13,18-22,44-45H2,1-4H3,(H,47,53)(H,48,58)(H,49,56)(H,50,55)(H,51,54)(H,52,57)/t25-,31-,32-,33+,34-,35+,36+/m1/s1
InChIKey
CJVVTALCNUBXDE-SFJHLELHSA-N
Compound name
(3R,6R,9S,12R,15S,18S)-3,6-bis(3-aminopropyl)-9-[(2R)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-18-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.4355 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.44278 269.1
[M+Na]+ 844.42472 274.9
[M-H]- 820.42822 257.2
[M+NH4]+ 839.46932 267.0
[M+K]+ 860.39866 256.0
[M+H-H2O]+ 804.43276 239.2
[M+HCOO]- 866.43370 267.9
[M+CH3COO]- 880.44935 270.9
[M+Na-2H]- 842.41017 271.6
[M]+ 821.43495 282.3
[M]- 821.43605 282.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.